[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate

C17H26O4 — CID 20608158

IUPAC[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
SMILESCC(=O)OC(C)(C1CCOC1=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C17H26O4/c1-9-10(2)13-7-12(9)8-15(13)17(4,21-11(3)18)14-5-6-20-16(14)19/h9-10,12-15H,5-8H2,1-4H3
InChIKeyBCTPLDOOSUAGBF-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.80
Rot. Bonds3

About [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate

[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate (PubChem CID 20608158) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
PubChem CID20608158
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
SMILESCC(=O)OC(C)(C1CCOC1=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C17H26O4/c1-9-10(2)13-7-12(9)8-15(13)17(4,21-11(3)18)14-5-6-20-16(14)19/h9-10,12-15H,5-8H2,1-4H3
InChIKeyBCTPLDOOSUAGBF-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The IUPAC name of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate (CID 20608158) is [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate.
What is the SMILES notation for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The canonical SMILES for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate is CC(=O)OC(C)(C1CCOC1=O)C1CC2CC1C(C)C2C.
What is the InChIKey of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The InChIKey is BCTPLDOOSUAGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-9-10(2)13-7-12(9)8-15(13)17(4,21-11(3)18)14-5-6-20-16(14)19/h9-10,12-15H,5-8H2,1-4H3.
What are the key properties of [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate has a molecular weight of 294.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate is sourced from PubChem (CID 20608158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).